Postdoctoral Research Associate in Single-Atom Alloy Catalysis (Modelling)

Physical and Theoretical Chemistry Laboratory, South Parks Road, Oxford, OX1 3QZ
Applications are invited for a Postdoctoral Research Associate in Single-Atom Alloy Catalysis (Modelling) to work under the supervision of Professor Michail Stamatakis in the Department of Chemistry at the University of Oxford.
About the role
The project focuses on investigating the catalytic properties of single-atom alloys (SAAs) for the activation and conversion of hydrocarbons, such as methane, and oxygenates, including formic acid and methanol, in reactions relevant to energy and environmental sustainability. The research aims to advance the understanding of these materials and support the development of next-generation catalysts for natural gas and biomass valorisation.
The successful candidate will contribute to the group's ongoing research by applying quantum chemistry approaches, particularly density functional theory (DFT), to investigate catalytic conversion pathways on promising SAAs. You will also employ statistical mechanics methods, including kinetic Monte Carlo (kMC), to predict the overall kinetics of catalytic reactions.
The role will involve computational research using high-performance computing facilities, developing and applying scientific methods, analysing research findings and contributing to publications and presentations.
You will work collaboratively within the research group, with opportunities for interaction with the ZERO Institute and potentially industry.
This is a full-time (37.5 hours per week), fixed-term post for up to 12 months, based in the Physical and Theoretical Chemistry Laboratory, South Parks Road, Oxford.
Find out more about the Stamatakis research group at: https://stamatakislab.org

Applicants must hold a PhD in Chemistry, Physics, Engineering or related discipline (or be close to completion), prior to taking up the appointment.
You will have expertise in statistical mechanics method development, with particular emphasis on kinetic Monte Carlo approaches, as well as expertise in software development, including version control systems such as Git or similar.
You will be able to demonstrate competence and success in your previous research, together with a thorough understanding of your research area and evidence of independent intellectual and practical contributions to research projects.
You will be a motivated, organised and proactive researcher, able to work independently while contributing effectively to a collaborative and interdisciplinary research environment. Excellent written and verbal communication skills, a willingness to develop new techniques, and the ability to communicate research findings clearly are essential.
You will also be able to work supportively with other members of the research group, contributing to the exchange of knowledge and skills and providing guidance to junior colleagues where appropriate.
Expertise in ab initio methods and kinetic Monte Carlo approaches specifically in the context of catalysis would be advantageous.